Compound Detail
CHEMBL5203041
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CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6ncnn6c5P(C)(C)=O)n4)cc3CC)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL5203041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCYQDTKMLMBXIY-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
698.6
MW (Da)
5.28
ALogP
12
HBA
2
HBD
122.0
PSA (Ų)
0.20
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.17 | 9.11 | 0.7 | 2 |
| BaF3 CHEMBL614524 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.99 | 5.99 | 1014.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.67 | nM | 9.17 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as ... | 35810715 |
| Epidermal growth factor receptor | IC50 | = | 0.9 | nM | 9.05 | Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as ... | 35810715 |
| BaF3 | IC50 | = | 44.0 | nM | 7.36 | Antiproliferative activity against mouse BaF3 cells harboring del18/T790M/C797S ... | 35810715 |
| A-431 | IC50 | = | 1014.0 | nM | 5.99 | Antiproliferative activity against human A-431 cells assessed as cell growth inh... | 35810715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35810715 | 10.1016/j.bmc.2022.116907 | Epidermal growth factor receptor | 3 |
| 35810715 | 10.1016/j.bmc.2022.116907 | BaF3 | 1 |
| 35810715 | 10.1016/j.bmc.2022.116907 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine